4-methylbenzenesulfonate; N4-(1-propylquinolin-1-ium-6-yl)-N1-[4-[(1-propylquinolin-1-ium-6-yl)carbonylamino]phenyl]benzene-1,4-dicarboxamide

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-propylquinolin-1-ium-6-yl)-N1-[4-[(1-propylquinolin-1-ium-6-yl)carbonylamino]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N1-[4-[(1-propylquinolin-1-ium-6-carbonyl)amino]phenyl]-N4-(1-propylquinolin-1-ium-6-yl)terephthalamide CAS Name: 4-methylbenzenesulfonate; N1-[4-[[oxo-(1-propyl-6-quinolin-1-iumyl)methyl]amino]phenyl]-N4-(1-propyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-N-[4-[(1-propylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide Traditional Name: N-[4-[(1-propylquinolin-1-ium-6-carbonyl)amino]phenyl]-N'-(1-propylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C53H51N5O9S2 MolecularWeight: 966.13014

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C39H35N5O3.2C7H8O3S/c1-3-21-43-23-5-7-29-25-31(13-19-35(29)43)39(47)41-33-16-14-32(15-17-33)40-37(45)27-9-11-28(12-10-27)38(46)42-34-18-20-36-30(26-34)8-6-24-44(36)22-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20,23-26H,3-4,21-22H2,1-2H3,(H-2,40,41,42,45,46,47);2*2-5H,1H3,(H,8,9,10)